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2-Chloro-N-(4-methylphenyl)-4-quinolinecarboxamide
Cc1ccc(cc1)NC(=O)c2cc(nc3c2cccc3)Cl
InChI=1S/C17H13ClN2O/c1-11-6-8-12(9-7-11)19-17(21)14-10-16(18)20-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,21)
NMNCDGOJRXXQOS-UHFFFAOYSA-N
CSID:716735, http://www.chemspider.com/Chemical-Structure.716735.html (accessed 00:09, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.12 (Adapted Stein & Brown method) Melting Pt (deg C): 205.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-010 (Modified Grain method) Subcooled liquid VP: 6.51E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.537 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.859E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -9.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6887 Biowin2 (Non-Linear Model) : 0.5119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2077 (months ) Biowin4 (Primary Survey Model) : 3.3911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0775 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3647 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.68E-006 Pa (6.51E-008 mm Hg) Log Koa (Koawin est ): 13.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.346 Octanol/air (Koa) model: 8.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6156 E-12 cm3/molecule-sec Half-Life = 0.575 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.08E+004 Log Koc: 4.033 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.412 (BCF = 258.1) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 8.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.253E+008 hours (5.22E+006 days) Half-Life from Model Lake : 1.367E+009 hours (5.695E+007 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000725 13.8 1000 Water 8.45 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.93e+003 hr
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